N-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine

C17H12N2O2S — CID 747901

IUPACN-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C17H12N2O2S/c20-22(21)16-11-4-3-9-14(16)17(19-22)18-15-10-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,18,19)
InChIKeyIOUXCPNAEQZPTA-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.40
Rot. Bonds1

About N-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine

N-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 747901) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is N-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID747901
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC NameN-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2cccc3ccccc23)c2ccccc21
InChIInChI=1S/C17H12N2O2S/c20-22(21)16-11-4-3-9-14(16)17(19-22)18-15-10-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,18,19)
InChIKeyIOUXCPNAEQZPTA-UHFFFAOYSA-N
XLogP3.40
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine (CID 747901) is N-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2cccc3ccccc23)c2ccccc21.
What is the InChIKey of N-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is IOUXCPNAEQZPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c20-22(21)16-11-4-3-9-14(16)17(19-22)18-15-10-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,18,19).
What are the key properties of N-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine?
N-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 308.36 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 747901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).